N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 773782
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nc(nc3c2CNC3)c2ccncc2)nc2c1CCCC2
• InChI: InChI=1S/C21H23N7/c1-13-15-4-2-3-5-17(15)26-19(25-13)12-24-21-16-10-23-11-18(16)27-20(28-21)14-6-8-22-9-7-14/h6-9,23H,2-5,10-12H2,1H3,(H,24,27,28)
• InChIKey: CALJCXUICPRSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.91938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42563596
• LogD (pH = 7.4): 2.1131349
• Log P: 2.5587368
• 摩尔折射率: 120.2017 cm^3
• 极化性: 41.41845 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.6
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4